2-(2,4,5,7-tetranitro-9H-fluoren-9-ylidene)propanedinitrile

• ChemBase ID: 79698
• Molecular Formular: C16H4N6O8
• Molecular Mass: 408.23836
• Monoisotopic Mass: 408.00906112
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C2=C(C#N)C#N)[N+](=O)[O-])[O-]
• Canonical SMILES: N#CC(=C1c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C#N
• InChI: InChI=1S/C16H4N6O8/c17-5-7(6-18)14-10-1-8(19(23)24)3-12(21(27)28)15(10)16-11(14)2-9(20(25)26)4-13(16)22(29)30/h1-4H
• InChIKey: QLTDNDIVGHGWIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,5,7-tetranitro-9H-fluoren-9-ylidene)propanedinitrile
• IUPAC Traditional name: 2-(2,4,5,7-tetranitrofluoren-9-ylidene)propanedinitrile
• Synonyms: 2-(2,4,5,7-tetranitro-9H-fluoren-9-yliden)malononitrile

Database IDs

• MDL Number: MFCD00180620
• PubChem SID: 162044461
• PubChem CID: 632373

CALCULATED PROPERTIES

• Acid pKa: 19.375885
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 3.0396752
• LogD (pH = 7.4): 3.0396752
• Log P: 3.0396752
• Molar Refractivity: 109.0225 cm^3
• Polarizability: 35.210037 Å^3
• Polar Surface Area: 230.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true